| Properties | Image |
|---|
| MNX_ID | MNXM25550 |
 |
| reference | lipidmapsM:LMSP0505BI04 |
| formula | C100H178N4O47 |
| global charge | 0 |
| mol weight | 2188.505 |
| InChIKey | MDBRBQZEUGWPNI-ACTQSGJMSA-N |
| InChI | InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(117)104-54(55(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-134-95-80(130)77(127)86(62(47-111)143-95)146-99-81(131)89(70(120)57(42-106)138-99)149-93-66(102-52(5)114)74(124)85(61(46-110)141-93)145-98-82(132)91(72(122)58(43-107)137-98)151-94-67(103-53(6)115)88(148-96-78(128)75(125)68(118)50(3)135-96)87(63(48-112)142-94)147-100-83(133)90(71(121)59(44-108)139-100)150-92-65(101-51(4)113)73(123)84(60(45-109)140-92)144-97-79(129)76(126)69(119)56(41-105)136-97/h37,39,50,54-63,65-100,105-112,116,118-133H,7-36,38,40-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b39-37+/t50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70+,71+,72+,73-,74-,75-,76+,77-,78+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95-,96-,97+,98+,99+,100+/m1/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(117)104-54(55(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-134-95-80(130)77(127)86(62(47-111)143-95)146-99-81(131)89(70(120)57(42-106)138-99)149-93-66(102-52(5)114)74(124)85(61(46-110)141-93)145-98-82(132)91(72(122)58(43-107)137-98)151-94-67(103-53(6)115)88(148-96-78(128)75(125)68(118)50(3)135-96)87(63(48-112)142-94)147-100-83(133)90(71(121)59(44-108)139-100)150-92-65(101-51(4)113)73(123)84(60(45-109)140-92)144-97-79(129)76(126)69(119)56(41-105)136-97/h37,39,50,54-63,65-100,105-112,116,118-133H,7-36,38,40-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b39-37+/t50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70+,71+,72+,73-,74-,75-,76+,77-,78+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95-,96-,97+,98+,99+,100+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:64](=[N:104][C@@H:54]([CH2:49][O:134][C@H:95]1[C@H:80]([OH:130])[C@@H:77]([OH:127])[C@H:86]([O:146][C@H:99]2[C@H:81]([OH:131])[C@@H:89]([O:149][C@H:93]3[C@H:66]([N:102]=[C:52]([CH3:5])[OH:114])[C@@H:74]([OH:124])[C@H:85]([O:145][C@H:98]4[C@H:82]([OH:132])[C@@H:91]([O:151][C@H:94]5[C@H:67]([N:103]=[C:53]([CH3:6])[OH:115])[C@@H:88]([O:148][C@@H:96]6[C@@H:78]([OH:128])[C@H:75]([OH:125])[C@H:68]([OH:118])[C@@H:50]([CH3:3])[O:135]6)[C@H:87]([O:147][C@H:100]6[C@H:83]([OH:133])[C@@H:90]([O:150][C@H:92]7[C@H:65]([N:101]=[C:51]([CH3:4])[OH:113])[C@@H:73]([OH:123])[C@H:84]([O:144][C@H:97]8[C@H:79]([OH:129])[C@@H:76]([OH:126])[C@@H:69]([OH:119])[C@@H:56]([CH2:41][OH:105])[O:136]8)[C@@H:60]([CH2:45][OH:109])[O:140]7)[C@@H:71]([OH:121])[C@@H:59]([CH2:44][OH:108])[O:139]6)[C@@H:63]([CH2:48][OH:112])[O:142]5)[C@@H:72]([OH:122])[C@@H:58]([CH2:43][OH:107])[O:137]4)[C@@H:61]([CH2:46][OH:110])[O:141]3)[C@@H:70]([OH:120])[C@@H:57]([CH2:42][OH:106])[O:138]2)[C@@H:62]([CH2:47][OH:111])[O:143]1)[C@@H:55](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:116])[OH:117] |
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